PUBCHEM-ZINC06487220

MMsINC code: MMs03762044

• Type: Neutral
• Formula: C₈H₂₀N₂O₂
• SMILES: OCC(NCCNC(CO)C)C
• InChI: InChI=1/C8H20N2O2/c1-7(5-11)9-3-4-10-8(2)6-12/h7-12H,3-6H2,1-2H3/t7-,8+

Potential Energy
Epot(MMFF94)=32.6176 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 176.26 g/mol
• logS: 0.62624
• SlogP: -1.0728
• Reactive groups: 0

Topological Properties

• Globularity: 0.0574257
• Sterimol/B1: 2.20861
• Sterimol/B2: 2.72132
• Sterimol/B3: 3.24928
• Sterimol/B4: 5.27116
• Sterimol/L: 13.1276

Surface and Volume Properties

• Accessible surface: 430.712
• Positive charged surface: 357.865
• Negative charged surface: 72.8463
• Volume: 193.375
• Hydrophobic surface: 269.023
• Hydrophilic surface: 161.689

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1